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ASINEX-ZINC04498522

 MMsINC code: MMs00343563
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C23H30N2O2/c1-18(2)27-15-5-13-24-23(26)21-10-8-19(9-11-21)16-25-14-12-20-6-3-4-7-22(20)17-25/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.35306  SlogP: 4.32257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301272  Sterimol/B1: 2.94218  Sterimol/B2: 4.32728  Sterimol/B3: 4.73911
  Sterimol/B4: 6.29891  Sterimol/L: 21.2052 
 
 Surface and Volume Properties
  Accessible surface: 713.734  Positive charged surface: 492.882  Negative charged surface: 220.852  Volume: 386.5
  Hydrophobic surface: 611.115  Hydrophilic surface: 102.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00343564
ASINEX-ZINC04498522